(3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine

C14H21FN4O3 — CID 89375448

IUPAC(3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine
SMILESC=C(/C=C(\CC(C)F)N(CCOC)Cc1cnc[nH]1)[N+](=O)[O-]
InChIInChI=1S/C14H21FN4O3/c1-11(15)6-14(7-12(2)19(20)21)18(4-5-22-3)9-13-8-16-10-17-13/h7-8,10-11H,2,4-6,9H2,1,3H3,(H,16,17)/b14-7+
InChIKeyZABKBIBTMJRZCS-VGOFMYFVSA-N
MW312.35 g/mol
LogP2.28
Rot. Bonds10

About (3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine

(3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine (PubChem CID 89375448) has the molecular formula C14H21FN4O3 and a molecular weight of 312.35 g/mol. Its IUPAC name is (3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine.

Molecular Properties

Compound Name(3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine
PubChem CID89375448
Molecular FormulaC14H21FN4O3
Molecular Weight312.35 g/mol
Exact Mass312.16
IUPAC Name(3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine
SMILESC=C(/C=C(\CC(C)F)N(CCOC)Cc1cnc[nH]1)[N+](=O)[O-]
InChIInChI=1S/C14H21FN4O3/c1-11(15)6-14(7-12(2)19(20)21)18(4-5-22-3)9-13-8-16-10-17-13/h7-8,10-11H,2,4-6,9H2,1,3H3,(H,16,17)/b14-7+
InChIKeyZABKBIBTMJRZCS-VGOFMYFVSA-N
XLogP2.28
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[1H-imidazol-5-ylmethyl(2-methoxyethyl)amino]ethanol
CID 115882703
2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-4-methoxybutanamide
CID 65232146
N-(1H-imidazol-5-ylmethyl)-N'-(2-methoxyethyl)-N'-methylpropane-1,3-diamine;hydrochloride
CID 115607154
N-(1H-imidazol-5-ylmethyl)-3,5-dimethoxy-N-propan-2-ylaniline
CID 59728179
N-(1H-imidazol-5-ylmethyl)-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844313
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104563198
(2R)-2-[[cyclopropyl(2-methoxyethyl)carbamoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895085
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-(2-methoxyethyl)propanamide
CID 68976310
N-[2-(dimethylamino)ethyl]-N-(1H-imidazol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 135112173
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)butanamide
CID 135102264
methyl (2S)-3-(1H-imidazol-5-yl)-2-[methyl(3-methylbut-2-enoyl)amino]propanoate
CID 91341823
(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689319

Frequently Asked Questions

What is the IUPAC name of (3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine?
The IUPAC name of (3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine (CID 89375448) is (3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine.
What is the SMILES notation for (3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine?
The canonical SMILES for (3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine is C=C(/C=C(\CC(C)F)N(CCOC)Cc1cnc[nH]1)[N+](=O)[O-].
What is the InChIKey of (3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine?
The InChIKey is ZABKBIBTMJRZCS-VGOFMYFVSA-N. The full InChI is InChI=1S/C14H21FN4O3/c1-11(15)6-14(7-12(2)19(20)21)18(4-5-22-3)9-13-8-16-10-17-13/h7-8,10-11H,2,4-6,9H2,1,3H3,(H,16,17)/b14-7+.
What are the key properties of (3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine?
(3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine has a molecular weight of 312.35 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-fluoro-N-(1H-imidazol-5-ylmethyl)-N-(2-methoxyethyl)-2-nitrohepta-1,3-dien-4-amine is sourced from PubChem (CID 89375448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).